7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one

C18H20FN5O2S — CID 146079957

IUPAC7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCOCc1nsc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n1
InChIInChI=1S/C18H20FN5O2S/c1-26-10-16-21-18(27-22-16)23-6-4-12(5-7-23)9-24-11-20-15-8-13(19)2-3-14(15)17(24)25/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyKPIPHHFXVQRLGQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.45
Rot. Bonds5

About 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one

7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 146079957) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID146079957
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCOCc1nsc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n1
InChIInChI=1S/C18H20FN5O2S/c1-26-10-16-21-18(27-22-16)23-6-4-12(5-7-23)9-24-11-20-15-8-13(19)2-3-14(15)17(24)25/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyKPIPHHFXVQRLGQ-UHFFFAOYSA-N
XLogP2.45
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one (CID 146079957) is 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one is COCc1nsc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n1.
What is the InChIKey of 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is KPIPHHFXVQRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-26-10-16-21-18(27-22-16)23-6-4-12(5-7-23)9-24-11-20-15-8-13(19)2-3-14(15)17(24)25/h2-3,8,11-12H,4-7,9-10H2,1H3.
What are the key properties of 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one?
7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 389.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[[1-[3-(methoxymethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 146079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).